UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(aminomethyl)-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]cyclooctanamine 1-(aminomethyl)-N-methyl-N-[[(2S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 4.82 -37.76 3 3 1 40 269.453 4 ↓
Hi High (pH 8-9.5) 3.01 6.1 -30.13 3 3 1 40 269.453 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(aminomethyl)-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]cyclooctanamine 1-(aminomethyl)-N-methyl-N-[[(2R…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 5.76 -46.13 3 3 1 40 269.453 4 ↓
Hi High (pH 8-9.5) 3.01 5.69 -28.7 3 3 1 40 269.453 4 ↓

Analogs

53650865
53650865
63195722
63195722
63195723
63195723
63195724
63195724
63195725
63195725

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N1-methyl-N1-[[(2S)-tetrahydropyran-2-yl]methyl]cyclooctane-1,2-diamine (1R,2S)-N1-methyl-N1-[[(2S)-tetr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.50 3.74 -36.09 3 3 1 40 255.426 3 ↓
Mid Mid (pH 6-8) 2.50 5.79 -30.94 3 3 1 40 255.426 3 ↓

Analogs

53650865
53650865
63195722
63195722
63195723
63195723
63195724
63195724
63195725
63195725

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N1-methyl-N1-[[(2R)-tetrahydropyran-2-yl]methyl]cyclooctane-1,2-diamine (1R,2S)-N1-methyl-N1-[[(2R)-tetr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.50 4.1 -41.29 3 3 1 40 255.426 3 ↓
Mid Mid (pH 6-8) 2.50 6.1 -30.54 3 3 1 40 255.426 3 ↓

Parameters Provided:

ring.id = 541572
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 541572 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=541572&filter.purchasability=annotated

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